2-amino-6-(6-fluoropyridin-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile

• ChemBase ID: 41059
• Molecular Formular: C13H11FN4S
• Molecular Mass: 274.3166432
• Monoisotopic Mass: 274.06884559
• SMILES: c1(c(sc2c1CCN(c1nc(F)ccc1)C2)N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1CCN(C2)c1cccc(n1)F
• InChI: InChI=1S/C13H11FN4S/c14-11-2-1-3-12(17-11)18-5-4-8-9(6-15)13(16)19-10(8)7-18/h1-3H,4-5,7,16H2
• InChIKey: DPOJYEHIKUNJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(6-fluoropyridin-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(6-fluoropyridin-2-yl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carbonitrile
• Synonyms: 2-Amino-6-(6-fluoro-2-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile; 2-Amino-6-(6-fluoropyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile 97%

Database IDs

• MDL Number: MFCD00794643
• PubChem SID: 162045822
• PubChem CID: 2737703

CALCULATED PROPERTIES

• Acid pKa: 19.295614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.865113
• LogD (pH = 7.4): 2.8651166
• Log P: 2.8651166
• Molar Refractivity: 74.2683 cm^3
• Polarizability: 26.23287 Å^3
• Polar Surface Area: 65.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211 °C; 209-211°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%